[QE-users] Problem with bands_pp in quantum espresso

[Paolo Giannozzi]

It's a known problem and has been explained more than once here. If you
want to use symmetry, it is safe to explicitly specify the Bravais lattice
(with the correct "ibrav") and exactly symmetric atomic positions, or
better, space group and Wyckoff positions. You may still provide lattice
vectors and no ibrav, and/or not-so-symmetric atomic positions though. It
works, usually, but sometimes it doesn't  and leads to funny errors.
Alternatively, you may disable symmetry

Paolo


On Sun, Oct 11, 2020 at 12:10 PM Naharin Jannath <
naharin.jannath0o0 at gmail.com> wrote:

> Hi..
> I have a problem, that is I am shown this error when i'm trying for
> bands.x calculation for bands_pp file in quantum espresso.. it says -
>
> "Wrong classes for D_3d"
>
> What can i do now? someone said ' it is due to the inconsistency in the
> symmetry tolerance in QE. The suggestion is to try to make the structure
> symmetric up to 9 digits"  I am not sure what I exactly need to do.. can
> anyone help me?
>
> My scf input file -
>
> &CONTROL
>     calculation='scf'
>     prefix='aiida'
>     outdir='./.'
>     pseudo_dir='./.'
>     etot_conv_thr =   4.0000000000d-05
>     forc_conv_thr =   1.0000000000d-04
>     tprnfor = .true.
>     tstress = .true.
>     verbosity = 'high'
> /
> &SYSTEM
>     ibrav = 0
>     nat = 4
>     ntyp = 2
>     nspin = 2
>     degauss =   1.4699723600d-02
>     ecutrho =   3.2000000000d+02
>     ecutwfc =   4.0000000000d+01
>     occupations = 'smearing'
>     smearing = 'cold'
>     starting_magnetization(1) =   1.0000000000d-01
>     starting_magnetization(2) =   4.1666666667d-01
>     nosym = .TRUE.
> /
> &ELECTRONS
>     conv_thr =   8.0000000000d-10
>     electron_maxstep = 80
>     mixing_beta =   4.0000000000d-01
> /
> ATOMIC_SPECIES
> Cl     35.4527 cl_pbe_v1.4.uspp.F.UPF
> Zr     91.224 Zr_pbe_v1.uspp.F.UPF
> CELL_PARAMETERS (angstrom)
>    3.445706354000   0.000000000000   0.000000000000
>   -1.722852819000   2.984068617000   0.000000000000
>    0.000000000000   0.000000000000  25.910261154000
> ATOMIC_POSITIONS (crystal)
> Zr       0.666666567   0.333333462   0.454088618
> Zr       0.333333343   0.666666925   0.545911352
> Cl       0.000000000   0.000000000   0.613045453
> Cl       0.000000000   0.000000000   0.386954577
> K_POINTS automatic
> 11 11 2 0 0 0
>
>
> Bands input file -
>
> &CONTROL
>     calculation='bands'
>     prefix='aiida'
>     outdir='./.'
>     pseudo_dir='./.'
>     etot_conv_thr =   4.0000000000d-05
>     forc_conv_thr =   1.0000000000d-04
>     tprnfor = .true.
>     tstress = .true.
>     verbosity = 'high'
>
> /
> &SYSTEM
>     ibrav = 0
>     nat = 4
>     ntyp = 2
>     nspin = 2
>     occupations = 'smearing'
>     smearing = 'cold'
>     starting_magnetization(1) =   1.0000000000d-01
>     starting_magnetization(2) =   4.1666666667d-01
>     degauss =   1.4699723600d-02
>     ecutrho =   3.2000000000d+02
>     ecutwfc =   4.0000000000d+01
> /
> &ELECTRONS
>     conv_thr =   8.0000000000d-10
>     electron_maxstep = 80
>     mixing_beta =   4.0000000000d-01
> /
> ATOMIC_SPECIES
> Cl     35.4527 cl_pbe_v1.4.uspp.F.UPF
> Zr     91.224 Zr_pbe_v1.uspp.F.UPF
> CELL_PARAMETERS (angstrom)
>    3.445706354000   0.000000000000   0.000000000000
>   -1.722852819000   2.984068617000   0.000000000000
>    0.000000000000   0.000000000000  25.910261154000
> ATOMIC_POSITIONS (crystal)
> Zr       0.666666567   0.333333462   0.454088618
> Zr       0.333333343   0.666666925   0.545911352
> Cl       0.000000000   0.000000000   0.613045453
> Cl       0.000000000   0.000000000   0.386954577
> K_POINTS crystal_b
> 8
> 0.0000000000 0.0000000000 0.0000000000 30 ! G
> 0.5000000000 0.0000000000 0.0000000000 30 ! M
> 0.3333333333 0.3333333333 0.0000000000 30 ! K
> 0.0000000000 0.0000000000 0.0000000000 30 ! G
> 0.0000000000 0.0000000000 0.5000000000 30 ! A
> 0.5000000000 0.0000000000 0.5000000000 30 ! L
> 0.3333333333 0.3333333333 0.5000000000 30 ! H
> 0.0000000000 0.0000000000 0.5000000000 30 ! A
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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